UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37870441
37870441
37870442
37870442
37870443
37870443
37870444
37870444

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Popular Name: (1S)-N-cyclopropyl-1-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]-N-methyl-ethane-1,2-diamine (1S)-N-cyclopropyl-1-[(2R)-5-eth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7 -109.27 4 4 2 51 292.423 6 ↓
Mid Mid (pH 6-8) 1.84 5.5 -36.32 3 4 1 49 291.415 6 ↓
Mid Mid (pH 6-8) 1.84 6.53 -26.34 3 4 1 49 291.415 6 ↓

Analogs

37870441
37870441
37870442
37870442
37870443
37870443
37870444
37870444

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-cyclopropyl-1-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]-N-methyl-ethane-1,2-diamine (1R)-N-cyclopropyl-1-[(2R)-5-eth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 6.24 -115.14 4 4 2 51 292.423 6 ↓
Mid Mid (pH 6-8) 1.84 4.69 -42.42 3 4 1 49 291.415 6 ↓
Mid Mid (pH 6-8) 1.84 6.56 -26.89 3 4 1 49 291.415 6 ↓

Analogs

37870441
37870441
37870442
37870442
37870443
37870443
37870444
37870444

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetic (2S)-2-(cyclopropylamino)-2-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 7.61 -33.86 2 5 0 75 291.347 6 ↓

Analogs

37870441
37870441
37870442
37870442
37870443
37870443
37870444
37870444

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetic (2R)-2-(cyclopropylamino)-2-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 7.75 -32.5 2 5 0 75 291.347 6 ↓

Analogs

37870441
37870441
37870442
37870442
37870443
37870443
37870444
37870444

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetic (2S)-2-(cyclopropylamino)-2-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 7.61 -34.08 2 5 0 75 291.347 6 ↓

Analogs

37870441
37870441
37870442
37870442
37870443
37870443
37870444
37870444

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetic (2R)-2-(cyclopropylamino)-2-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 7.75 -32.42 2 5 0 75 291.347 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetonitrile (2S)-2-(cyclopropylamino)-2-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 6.26 -6.86 1 4 0 54 272.348 5 ↓
Mid Mid (pH 6-8) 2.58 7.18 -39.79 2 4 1 59 273.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetonitrile (2R)-2-(cyclopropylamino)-2-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 6.19 -8.15 1 4 0 54 272.348 5 ↓
Mid Mid (pH 6-8) 2.58 7.23 -41.15 2 4 1 59 273.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetonitrile (2S)-2-(cyclopropylamino)-2-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 6.26 -6.94 1 4 0 54 272.348 5 ↓
Mid Mid (pH 6-8) 2.58 7.18 -39.7 2 4 1 59 273.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]acetonitrile (2R)-2-(cyclopropylamino)-2-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 6.18 -8.14 1 4 0 54 272.348 5 ↓
Mid Mid (pH 6-8) 2.58 7.22 -40.92 2 4 1 59 273.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]ethanol (2S)-2-(cyclopropylamino)-2-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 4.36 -32.14 3 4 1 55 278.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-[(2R)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]ethanol (2R)-2-(cyclopropylamino)-2-[(2R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 4.34 -32.67 3 4 1 55 278.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]ethanol (2S)-2-(cyclopropylamino)-2-[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 4.35 -32.01 3 4 1 55 278.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]ethanol (2R)-2-(cyclopropylamino)-2-[(2S…

Find On: PubMed — Wikipedia — Google

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 4.34 -32.44 3 4 1 55 278.372 6 ↓

Parameters Provided:

ring.id = 138391
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 138391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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